1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 711811
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(cn(nc1)CC)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N5O2/c1-2-28-16-20(13-24-28)15-26-7-3-4-21(17-26)27-10-8-25(9-11-27)14-19-5-6-22-23(12-19)30-18-29-22/h5-6,12-13,16,21H,2-4,7-11,14-15,17-18H2,1H3
• InChIKey: GSQRRZWGMWPFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8582009
• LogD (pH = 7.4): 0.91459984
• Log P: 2.3783457
• 摩尔折射率: 129.9126 cm^3
• 极化性: 46.169205 Å^3
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.04
• LOG S: -0.54
• 极化表面积: 46.0 Å^2
• 可自由旋转的化学键: 5